methyl 2-(4-iodo-6-oxopyridazin-1-yl)propanoate

C8H9IN2O3 — CID 150353195

IUPACmethyl 2-(4-iodo-6-oxopyridazin-1-yl)propanoate
SMILESCOC(=O)C(C)n1ncc(I)cc1=O
InChIInChI=1S/C8H9IN2O3/c1-5(8(13)14-2)11-7(12)3-6(9)4-10-11/h3-5H,1-2H3
InChIKeyGUECUNGJFOGILA-UHFFFAOYSA-N
MW308.08 g/mol
LogP0.58
Rot. Bonds2

About methyl 2-(4-iodo-6-oxopyridazin-1-yl)propanoate

methyl 2-(4-iodo-6-oxopyridazin-1-yl)propanoate (PubChem CID 150353195) has the molecular formula C8H9IN2O3 and a molecular weight of 308.08 g/mol. Its IUPAC name is methyl 2-(4-iodo-6-oxopyridazin-1-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-(4-iodo-6-oxopyridazin-1-yl)propanoate
PubChem CID150353195
Molecular FormulaC8H9IN2O3
Molecular Weight308.08 g/mol
Exact Mass307.97
IUPAC Namemethyl 2-(4-iodo-6-oxopyridazin-1-yl)propanoate
SMILESCOC(=O)C(C)n1ncc(I)cc1=O
InChIInChI=1S/C8H9IN2O3/c1-5(8(13)14-2)11-7(12)3-6(9)4-10-11/h3-5H,1-2H3
InChIKeyGUECUNGJFOGILA-UHFFFAOYSA-N
XLogP0.58
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.08
LogP ≤ 50.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

Ethyl 2-(4-fluoro-6-oxopyridazin-1-yl)acetate
CID 162727176
Ethyl 2-(4-fluoro-6-oxopyridazin-1-yl)propanoate
CID 162727996
ethyl (2R)-2-(4-fluoro-6-oxopyridazin-1-yl)propanoate
CID 175703327
Methyl 2-(6-oxohydropyridazinyl)acetate
CID 46786410
2-(4-iodo-6-oxo-6H-pyridazin-1-yl)-4-methyl-pentanoic acid methyl ester
CID 66875251
ethyl 2-[4-methyl-6-oxopyridazin-1(6H)-yl]propanoate
CID 66939398
methyl (2R)-2-(4-chloro-6-oxopyridazin-1-yl)propanoate
CID 162727519
methyl (2S)-2-(4-chloro-6-oxopyridazin-1-yl)propanoate
CID 162727965
Methyl 3-(4-iodo-6-oxopyridazin-1(6H)-yl)propanoate
CID 71418085
5-Iodo-2-(2-propoxyethyl)pyridazin-3-one
CID 106455796
Methyl 2-(4-methyl-6-oxopyridazin-1-yl)acetate
CID 106548424
Methyl 2-(4-methyl-6-oxopyridazin-1-yl)propanoate
CID 106548464

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-iodo-6-oxopyridazin-1-yl)propanoate?
The IUPAC name of methyl 2-(4-iodo-6-oxopyridazin-1-yl)propanoate (CID 150353195) is methyl 2-(4-iodo-6-oxopyridazin-1-yl)propanoate.
What is the SMILES notation for methyl 2-(4-iodo-6-oxopyridazin-1-yl)propanoate?
The canonical SMILES for methyl 2-(4-iodo-6-oxopyridazin-1-yl)propanoate is COC(=O)C(C)n1ncc(I)cc1=O.
What is the InChIKey of methyl 2-(4-iodo-6-oxopyridazin-1-yl)propanoate?
The InChIKey is GUECUNGJFOGILA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9IN2O3/c1-5(8(13)14-2)11-7(12)3-6(9)4-10-11/h3-5H,1-2H3.
What are the key properties of methyl 2-(4-iodo-6-oxopyridazin-1-yl)propanoate?
methyl 2-(4-iodo-6-oxopyridazin-1-yl)propanoate has a molecular weight of 308.08 g/mol, XLogP of 0.58, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-iodo-6-oxopyridazin-1-yl)propanoate is sourced from PubChem (CID 150353195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).